REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t35_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTICVFAGSN PGGNEAYKRK AAELGVYXAE QGIGLVYGGS RVGLXGTIAD DATA SEQUENCE AIXENGGTAI GVXPSGLFSG EVVHQNLTEL IEVNGXHERK AKXSELADGF DATA SEQUENCE ISXPGGFGTY EELFEVLCWA QIGIHQKPIG LYNVNGYFEP XXKXVKYSIQ DATA SEQUENCE EGFSNESHLK LIHSSSRPDE LIEQXQNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.566 176.600 -0.057 0.000 0.988 2 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 2 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 3 T N 1.862 116.374 114.554 -0.070 0.000 2.937 3 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 3 T C -0.607 174.018 174.700 -0.125 0.000 0.991 3 T CA -0.471 61.580 62.100 -0.082 0.000 0.990 3 T CB 1.790 70.614 68.868 -0.073 0.000 0.991 3 T HN 0.023 nan 8.240 nan 0.000 0.440 4 I N 1.774 122.269 120.570 -0.124 0.000 2.509 4 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 4 I C 0.048 176.074 176.117 -0.152 0.000 1.020 4 I CA -0.996 60.201 61.300 -0.171 0.000 1.088 4 I CB 1.799 39.718 38.000 -0.136 0.000 1.267 4 I HN 0.683 nan 8.210 nan 0.000 0.430 5 C N 7.866 127.034 119.300 -0.220 0.000 2.265 5 C HA 0.698 5.158 4.460 -0.000 0.000 0.332 5 C C 0.082 175.111 174.990 0.066 0.000 1.248 5 C CA -0.148 58.849 59.018 -0.035 0.000 1.727 5 C CB -0.485 27.247 27.740 -0.013 0.000 2.348 5 C HN 0.564 nan 8.230 nan 0.000 0.519 6 V N 6.387 126.331 119.914 0.050 0.000 2.881 6 V HA 0.778 4.898 4.120 -0.000 0.000 0.316 6 V C -0.408 175.746 176.094 0.100 0.000 1.070 6 V CA -0.465 61.773 62.300 -0.103 0.000 0.976 6 V CB 1.683 33.392 31.823 -0.191 0.000 1.038 6 V HN 0.814 nan 8.190 nan 0.000 0.446 7 F N 0.350 120.335 119.950 0.059 0.000 2.623 7 F HA 0.937 5.465 4.527 0.001 0.000 0.323 7 F C -0.357 175.472 175.800 0.048 0.000 1.158 7 F CA -0.682 57.360 58.000 0.070 0.000 1.030 7 F CB 0.837 39.897 39.000 0.101 0.000 1.280 7 F HN 0.704 nan 8.300 nan 0.000 0.474 8 A N 1.688 124.604 122.820 0.160 0.000 2.548 8 A HA 0.985 5.305 4.320 -0.000 0.000 0.262 8 A C -0.027 177.584 177.584 0.046 0.000 1.271 8 A CA -0.653 51.420 52.037 0.059 0.000 0.839 8 A CB 0.587 19.574 19.000 -0.021 0.000 1.381 8 A HN 1.419 nan 8.150 nan 0.000 0.468 9 G N -0.964 107.802 108.800 -0.057 0.000 2.537 9 G HA2 0.445 4.405 3.960 -0.000 0.000 0.273 9 G HA3 0.445 4.405 3.960 -0.000 0.000 0.273 9 G C 0.529 175.412 174.900 -0.029 0.000 1.189 9 G CA 0.493 45.552 45.100 -0.068 0.000 0.881 9 G HN 0.694 nan 8.290 nan 0.000 0.535 10 S N 0.242 115.932 115.700 -0.016 0.000 2.496 10 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 10 S C 0.901 175.494 174.600 -0.012 0.000 0.996 10 S CA 0.023 58.225 58.200 0.004 0.000 0.927 10 S CB -0.048 63.162 63.200 0.017 0.000 0.774 10 S HN 0.526 nan 8.310 nan 0.000 0.524 11 N N 1.640 120.316 118.700 -0.040 0.000 2.466 11 N HA 0.273 5.013 4.740 -0.000 0.000 0.294 11 N C -2.029 173.452 175.510 -0.048 0.000 1.129 11 N CA -1.603 51.424 53.050 -0.039 0.000 0.931 11 N CB 1.392 39.850 38.487 -0.049 0.000 1.193 11 N HN -0.009 nan 8.380 nan 0.000 0.500 12 P HA 0.061 nan 4.420 nan 0.000 0.233 12 P C 0.499 177.821 177.300 0.037 0.000 1.167 12 P CA 0.655 63.759 63.100 0.007 0.000 0.770 12 P CB 0.559 32.271 31.700 0.019 0.000 0.837 13 G N -0.674 108.130 108.800 0.007 0.000 2.660 13 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.247 13 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.247 13 G C 0.611 175.574 174.900 0.104 0.000 1.328 13 G CA -0.444 44.692 45.100 0.061 0.000 0.884 13 G HN 0.290 nan 8.290 nan 0.000 0.531 14 G N -0.466 108.426 108.800 0.154 0.000 3.020 14 G HA2 0.356 4.316 3.960 -0.000 0.000 0.217 14 G HA3 0.356 4.316 3.960 -0.000 0.000 0.217 14 G C 0.511 175.437 174.900 0.044 0.000 1.144 14 G CA 0.982 46.132 45.100 0.084 0.000 0.760 14 G HN 0.763 nan 8.290 nan 0.000 0.548 15 N N 0.629 119.347 118.700 0.029 0.000 2.314 15 N HA 0.086 4.826 4.740 -0.000 0.000 0.304 15 N C 0.904 176.319 175.510 -0.157 0.000 1.073 15 N CA -0.399 52.560 53.050 -0.152 0.000 0.822 15 N CB 2.116 40.362 38.487 -0.401 0.000 1.280 15 N HN 0.023 nan 8.380 nan 0.000 0.489 16 E N 3.397 123.519 120.200 -0.131 0.000 2.347 16 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 16 E C 1.030 177.557 176.600 -0.122 0.000 1.008 16 E CA 0.799 57.147 56.400 -0.087 0.000 0.852 16 E CB -0.333 29.330 29.700 -0.062 0.000 0.783 16 E HN 0.576 nan 8.360 nan 0.000 0.505 17 A N 0.597 123.268 122.820 -0.248 0.000 1.902 17 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 17 A C 1.895 179.374 177.584 -0.175 0.000 1.181 17 A CA 1.429 53.313 52.037 -0.256 0.000 0.623 17 A CB -0.880 17.894 19.000 -0.376 0.000 0.818 17 A HN 0.290 nan 8.150 nan 0.000 0.443 18 Y N -0.063 120.198 120.300 -0.066 0.000 2.049 18 Y HA -0.206 4.344 4.550 0.001 0.000 0.277 18 Y C 2.376 178.260 175.900 -0.027 0.000 1.143 18 Y CA 1.573 59.631 58.100 -0.070 0.000 1.115 18 Y CB -0.887 37.500 38.460 -0.122 0.000 0.975 18 Y HN 0.309 nan 8.280 nan 0.000 0.487 19 K N 0.393 120.872 120.400 0.132 0.000 2.160 19 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 19 K C 2.394 179.024 176.600 0.050 0.000 1.047 19 K CA 1.605 57.933 56.287 0.069 0.000 0.930 19 K CB -0.070 32.456 32.500 0.042 0.000 0.720 19 K HN 0.230 nan 8.250 nan 0.000 0.450 20 R N 0.726 121.245 120.500 0.032 0.000 2.055 20 R HA -0.056 4.283 4.340 -0.000 0.000 0.228 20 R C 1.862 178.194 176.300 0.054 0.000 1.143 20 R CA 1.508 57.621 56.100 0.022 0.000 0.945 20 R CB -0.006 30.288 30.300 -0.011 0.000 0.841 20 R HN 0.028 nan 8.270 nan 0.000 0.429 21 K N 0.197 120.642 120.400 0.076 0.000 2.360 21 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 21 K C 1.892 178.651 176.600 0.266 0.000 1.046 21 K CA 0.986 57.370 56.287 0.161 0.000 0.945 21 K CB 0.001 32.567 32.500 0.111 0.000 0.750 21 K HN 0.284 nan 8.250 nan 0.000 0.464 22 A N 1.561 124.492 122.820 0.184 0.000 1.930 22 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 22 A C 2.370 179.969 177.584 0.024 0.000 1.175 22 A CA 1.610 53.710 52.037 0.105 0.000 0.627 22 A CB -0.379 18.660 19.000 0.064 0.000 0.815 22 A HN 0.300 nan 8.150 nan 0.000 0.443 23 A N -0.442 122.400 122.820 0.036 0.000 1.968 23 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 23 A C 1.996 179.594 177.584 0.024 0.000 1.169 23 A CA 1.576 53.622 52.037 0.016 0.000 0.638 23 A CB -0.422 18.589 19.000 0.018 0.000 0.812 23 A HN 0.657 nan 8.150 nan 0.000 0.446 24 E N -0.445 119.786 120.200 0.052 0.000 2.072 24 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 24 E C 1.833 178.468 176.600 0.059 0.000 0.985 24 E CA 1.306 57.745 56.400 0.065 0.000 0.801 24 E CB -0.167 29.584 29.700 0.085 0.000 0.750 24 E HN 0.441 nan 8.360 nan 0.000 0.452 25 L N 0.349 121.577 121.223 0.008 0.000 2.275 25 L HA 0.039 4.379 4.340 -0.000 0.000 0.215 25 L C 1.931 178.768 176.870 -0.055 0.000 1.119 25 L CA 1.993 56.770 54.840 -0.105 0.000 0.790 25 L CB -0.484 41.280 42.059 -0.491 0.000 0.919 25 L HN 0.183 nan 8.230 nan 0.000 0.443 26 G N -1.415 107.357 108.800 -0.047 0.000 2.395 26 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.214 26 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.214 26 G C 1.448 176.342 174.900 -0.010 0.000 1.177 26 G CA 0.742 45.812 45.100 -0.050 0.000 0.794 26 G HN 0.257 nan 8.290 nan 0.000 0.532 27 V N 0.241 120.168 119.914 0.022 0.000 2.295 27 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 27 V C 1.801 177.927 176.094 0.053 0.000 1.049 27 V CA 0.905 63.224 62.300 0.031 0.000 1.024 27 V CB -0.726 31.124 31.823 0.045 0.000 0.648 27 V HN 0.383 nan 8.190 nan 0.000 0.447 31 E N 0.559 120.683 120.200 -0.126 0.000 2.208 31 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 31 E C 1.089 177.571 176.600 -0.196 0.000 0.988 31 E CA 0.986 57.304 56.400 -0.137 0.000 0.828 31 E CB 0.004 29.635 29.700 -0.116 0.000 0.763 31 E HN 0.543 nan 8.360 nan 0.000 0.478 32 Q N -0.353 119.265 119.800 -0.302 0.000 2.403 32 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 32 Q C 0.864 176.756 176.000 -0.181 0.000 0.932 32 Q CA 0.619 56.238 55.803 -0.306 0.000 0.945 32 Q CB 1.134 29.564 28.738 -0.513 0.000 1.045 32 Q HN 0.388 nan 8.270 nan 0.000 0.511 33 G N 1.814 110.531 108.800 -0.139 0.000 2.198 33 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 33 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 33 G C 0.061 174.909 174.900 -0.086 0.000 1.042 33 G CA -0.018 45.026 45.100 -0.094 0.000 0.791 33 G HN 0.342 nan 8.290 nan 0.000 0.502 34 I N 1.083 121.593 120.570 -0.101 0.000 2.331 34 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 34 I C 1.187 177.262 176.117 -0.070 0.000 0.998 34 I CA -0.289 60.961 61.300 -0.085 0.000 1.267 34 I CB 1.520 39.465 38.000 -0.093 0.000 1.386 34 I HN 0.151 nan 8.210 nan 0.000 0.476 35 G N 5.971 114.736 108.800 -0.058 0.000 2.400 35 G HA2 0.516 4.476 3.960 -0.000 0.000 0.301 35 G HA3 0.516 4.476 3.960 -0.000 0.000 0.301 35 G C -1.047 173.825 174.900 -0.046 0.000 1.154 35 G CA -0.414 44.660 45.100 -0.043 0.000 0.852 35 G HN 0.419 nan 8.290 nan 0.000 0.511 36 L N 2.064 123.270 121.223 -0.028 0.000 2.322 36 L HA 0.748 5.088 4.340 -0.000 0.000 0.279 36 L C -0.407 176.507 176.870 0.072 0.000 1.036 36 L CA -0.634 54.191 54.840 -0.025 0.000 0.807 36 L CB 2.129 44.134 42.059 -0.091 0.000 1.226 36 L HN 0.336 nan 8.230 nan 0.000 0.433 37 V N 5.167 125.143 119.914 0.103 0.000 2.525 37 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 37 V C -0.923 175.368 176.094 0.328 0.000 1.034 37 V CA -0.558 61.850 62.300 0.179 0.000 0.863 37 V CB 0.753 32.611 31.823 0.058 0.000 0.999 37 V HN 0.900 nan 8.190 nan 0.000 0.423 38 Y N 1.404 121.722 120.300 0.029 0.000 2.914 38 Y HA 0.782 5.332 4.550 0.000 0.000 0.327 38 Y C 1.115 177.040 175.900 0.041 0.000 1.440 38 Y CA -0.900 57.235 58.100 0.059 0.000 1.086 38 Y CB 0.807 39.309 38.460 0.069 0.000 1.544 38 Y HN 0.523 nan 8.280 nan 0.000 0.442 39 G N -0.126 108.608 108.800 -0.111 0.000 2.498 39 G HA2 0.270 4.230 3.960 -0.000 0.000 0.219 39 G HA3 0.270 4.230 3.960 -0.000 0.000 0.219 39 G C 1.257 175.895 174.900 -0.437 0.000 1.119 39 G CA 0.572 45.551 45.100 -0.201 0.000 0.766 39 G HN 2.134 nan 8.290 nan 0.000 0.552 40 G N -1.003 107.136 108.800 -1.102 0.000 2.176 40 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 40 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 40 G C 0.796 175.474 174.900 -0.369 0.000 0.979 40 G CA 0.553 45.093 45.100 -0.934 0.000 0.641 40 G HN 0.731 nan 8.290 nan 0.000 0.530 41 S N -0.671 114.926 115.700 -0.172 0.000 2.632 41 S HA 0.602 5.072 4.470 -0.000 0.000 0.254 41 S C 1.219 175.921 174.600 0.170 0.000 1.291 41 S CA 0.265 58.489 58.200 0.040 0.000 0.974 41 S CB 0.578 63.825 63.200 0.079 0.000 1.016 41 S HN 0.416 nan 8.310 nan 0.000 0.579 42 R N 0.110 120.690 120.500 0.133 0.000 2.521 42 R HA 0.214 4.554 4.340 -0.000 0.000 0.436 42 R C -1.103 175.248 176.300 0.086 0.000 0.917 42 R CA 0.110 56.288 56.100 0.130 0.000 1.080 42 R CB 0.506 30.869 30.300 0.104 0.000 1.530 42 R HN 0.488 nan 8.270 nan 0.000 0.596 43 V N -2.513 117.452 119.914 0.084 0.000 2.769 43 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 43 V C 0.794 176.917 176.094 0.049 0.000 1.058 43 V CA -0.014 62.318 62.300 0.055 0.000 0.952 43 V CB 1.509 33.359 31.823 0.045 0.000 1.019 43 V HN 0.409 nan 8.190 nan 0.000 0.445 44 G N 1.916 110.733 108.800 0.027 0.000 2.601 44 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 44 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 44 G C -0.230 174.674 174.900 0.008 0.000 1.294 44 G CA 0.055 45.161 45.100 0.011 0.000 0.912 44 G HN 1.154 nan 8.290 nan 0.000 0.574 48 T N 1.613 116.161 114.554 -0.010 0.000 2.674 48 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 48 T C 2.246 176.923 174.700 -0.040 0.000 1.039 48 T CA 1.450 63.542 62.100 -0.013 0.000 1.150 48 T CB -0.138 68.729 68.868 -0.002 0.000 0.864 48 T HN 0.272 nan 8.240 nan 0.000 0.427 49 I N 0.790 121.315 120.570 -0.076 0.000 2.454 49 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 49 I C 2.454 178.487 176.117 -0.140 0.000 1.156 49 I CA 0.973 62.205 61.300 -0.114 0.000 1.433 49 I CB -0.355 37.544 38.000 -0.168 0.000 1.082 49 I HN 0.226 nan 8.210 nan 0.000 0.432 50 A N 0.918 123.641 122.820 -0.161 0.000 1.825 50 A HA -0.235 4.085 4.320 -0.000 0.000 0.214 50 A C 1.971 179.528 177.584 -0.045 0.000 1.206 50 A CA 2.032 53.981 52.037 -0.146 0.000 0.609 50 A CB -0.969 17.980 19.000 -0.084 0.000 0.851 50 A HN 0.470 nan 8.150 nan 0.000 0.445 51 D N 0.304 120.697 120.400 -0.011 0.000 2.133 51 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 51 D C 2.186 178.482 176.300 -0.007 0.000 0.997 51 D CA 1.633 55.636 54.000 0.005 0.000 0.840 51 D CB -0.570 40.238 40.800 0.013 0.000 0.947 51 D HN 0.440 nan 8.370 nan 0.000 0.452 52 A N 1.204 124.012 122.820 -0.019 0.000 1.873 52 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 52 A C 1.656 179.227 177.584 -0.022 0.000 1.193 52 A CA 0.767 52.794 52.037 -0.018 0.000 0.629 52 A CB -0.697 18.290 19.000 -0.022 0.000 0.826 52 A HN 0.175 nan 8.150 nan 0.000 0.447 56 N N -0.155 118.539 118.700 -0.010 0.000 2.498 56 N HA 0.133 4.872 4.740 -0.000 0.000 0.272 56 N C 0.522 176.020 175.510 -0.020 0.000 1.534 56 N CA 0.635 53.677 53.050 -0.014 0.000 0.873 56 N CB 1.340 39.819 38.487 -0.015 0.000 1.415 56 N HN 0.308 nan 8.380 nan 0.000 0.496 57 G N 0.212 109.003 108.800 -0.016 0.000 2.180 57 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 57 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 57 G C 0.606 175.492 174.900 -0.023 0.000 0.989 57 G CA 0.486 45.575 45.100 -0.019 0.000 0.692 57 G HN 0.572 nan 8.290 nan 0.000 0.526 58 G N -1.447 107.338 108.800 -0.024 0.000 2.616 58 G HA2 0.591 4.551 3.960 -0.000 0.000 0.268 58 G HA3 0.591 4.551 3.960 -0.000 0.000 0.268 58 G C -0.176 174.714 174.900 -0.017 0.000 1.213 58 G CA 0.593 45.675 45.100 -0.029 0.000 0.926 58 G HN 0.590 nan 8.290 nan 0.000 0.523 59 T N -0.250 114.293 114.554 -0.018 0.000 2.861 59 T HA 0.666 5.015 4.350 -0.000 0.000 0.287 59 T C -0.394 174.312 174.700 0.011 0.000 1.003 59 T CA -0.010 62.088 62.100 -0.003 0.000 0.977 59 T CB 1.747 70.611 68.868 -0.008 0.000 0.996 59 T HN 1.028 nan 8.240 nan 0.000 0.448 60 A N 3.255 126.100 122.820 0.042 0.000 2.408 60 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 60 A C -0.863 176.788 177.584 0.112 0.000 1.040 60 A CA -0.703 51.393 52.037 0.098 0.000 0.707 60 A CB 0.753 19.842 19.000 0.148 0.000 1.235 60 A HN 0.829 nan 8.150 nan 0.000 0.418 61 I N 1.922 122.558 120.570 0.110 0.000 2.392 61 I HA 0.559 4.729 4.170 -0.000 0.000 0.295 61 I C 0.814 176.945 176.117 0.024 0.000 0.985 61 I CA -0.515 60.817 61.300 0.053 0.000 1.221 61 I CB 2.067 40.082 38.000 0.026 0.000 1.366 61 I HN 0.701 nan 8.210 nan 0.000 0.467 62 G N 5.598 114.356 108.800 -0.070 0.000 2.502 62 G HA2 0.584 4.543 3.960 -0.000 0.000 0.311 62 G HA3 0.584 4.543 3.960 -0.000 0.000 0.311 62 G C -0.459 174.351 174.900 -0.149 0.000 1.270 62 G CA -0.271 44.695 45.100 -0.223 0.000 0.948 62 G HN 0.353 nan 8.290 nan 0.000 0.487 66 S N -1.128 114.541 115.700 -0.052 0.000 2.655 66 S HA 0.568 5.038 4.470 -0.000 0.000 0.265 66 S C 1.075 175.625 174.600 -0.083 0.000 1.240 66 S CA 0.532 58.695 58.200 -0.063 0.000 0.986 66 S CB 0.798 63.964 63.200 -0.057 0.000 0.985 66 S HN 1.772 nan 8.310 nan 0.000 0.562 67 G N -1.094 107.638 108.800 -0.114 0.000 2.175 67 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 67 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 67 G C -0.217 174.535 174.900 -0.246 0.000 0.982 67 G CA 0.082 45.078 45.100 -0.172 0.000 0.641 67 G HN 0.676 nan 8.290 nan 0.000 0.527 68 L N 0.724 121.848 121.223 -0.166 0.000 2.417 68 L HA 0.694 5.034 4.340 -0.000 0.000 0.268 68 L C 0.630 177.413 176.870 -0.145 0.000 1.158 68 L CA -0.586 54.182 54.840 -0.121 0.000 0.819 68 L CB 0.131 42.167 42.059 -0.038 0.000 1.112 68 L HN 0.065 nan 8.230 nan 0.000 0.458 69 F N 0.889 120.834 119.950 -0.008 0.000 2.389 69 F HA 0.129 4.656 4.527 -0.000 0.000 0.337 69 F C 1.710 177.511 175.800 0.002 0.000 1.112 69 F CA 0.571 58.568 58.000 -0.004 0.000 1.192 69 F CB 1.125 40.120 39.000 -0.007 0.000 1.185 69 F HN 0.696 nan 8.300 nan 0.000 0.552 70 S N 1.481 117.323 115.700 0.237 0.000 2.380 70 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 70 S C 2.169 176.851 174.600 0.137 0.000 1.043 70 S CA 1.457 59.742 58.200 0.141 0.000 1.038 70 S CB -1.325 61.944 63.200 0.115 0.000 0.872 70 S HN 0.863 nan 8.310 nan 0.000 0.456 71 G N 1.074 109.952 108.800 0.131 0.000 2.470 71 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 71 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 71 G C 1.267 176.193 174.900 0.042 0.000 1.121 71 G CA 0.683 45.829 45.100 0.077 0.000 0.766 71 G HN 0.733 nan 8.290 nan 0.000 0.553 72 E N -0.600 119.652 120.200 0.087 0.000 2.489 72 E HA 0.143 4.493 4.350 -0.000 0.000 0.193 72 E C 1.682 178.318 176.600 0.059 0.000 1.057 72 E CA -0.062 56.373 56.400 0.058 0.000 0.866 72 E CB 0.535 30.293 29.700 0.097 0.000 0.916 72 E HN 0.410 nan 8.360 nan 0.000 0.500 73 V N -0.903 119.062 119.914 0.086 0.000 3.251 73 V HA -0.072 4.048 4.120 -0.000 0.000 0.239 73 V C 1.960 178.117 176.094 0.106 0.000 1.332 73 V CA 0.166 62.510 62.300 0.073 0.000 1.224 73 V CB 0.499 32.351 31.823 0.047 0.000 1.004 73 V HN 0.027 nan 8.190 nan 0.000 0.464 74 V N 0.906 120.909 119.914 0.149 0.000 2.370 74 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 74 V C 2.376 178.536 176.094 0.110 0.000 1.068 74 V CA 2.746 65.126 62.300 0.134 0.000 1.061 74 V CB -0.836 31.084 31.823 0.161 0.000 0.656 74 V HN 0.662 nan 8.190 nan 0.000 0.455 75 H N -0.800 118.281 119.070 0.018 0.000 2.384 75 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 75 H C 2.399 177.741 175.328 0.023 0.000 1.057 75 H CA 1.007 57.066 56.048 0.019 0.000 1.370 75 H CB -0.369 29.405 29.762 0.019 0.000 1.417 75 H HN 0.353 nan 8.280 nan 0.000 0.527 76 Q N 1.033 120.925 119.800 0.152 0.000 2.096 76 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 76 Q C 0.233 176.277 176.000 0.074 0.000 0.993 76 Q CA 0.941 56.801 55.803 0.095 0.000 0.862 76 Q CB -0.963 27.806 28.738 0.053 0.000 0.915 76 Q HN 0.616 nan 8.270 nan 0.000 0.416 77 N N 0.227 118.958 118.700 0.052 0.000 2.585 77 N HA -0.240 4.500 4.740 -0.000 0.000 0.304 77 N C -0.707 174.828 175.510 0.042 0.000 1.325 77 N CA -0.183 52.886 53.050 0.032 0.000 0.678 77 N CB -0.037 38.458 38.487 0.013 0.000 1.015 77 N HN 0.036 nan 8.380 nan 0.000 0.518 78 L N 2.937 124.183 121.223 0.037 0.000 2.679 78 L HA 0.496 4.836 4.340 -0.000 0.000 0.217 78 L C 1.766 178.656 176.870 0.033 0.000 1.659 78 L CA -0.154 54.718 54.840 0.053 0.000 2.908 78 L CB -0.354 41.744 42.059 0.065 0.000 2.698 78 L HN 0.433 nan 8.230 nan 0.000 0.828 79 T N -2.631 111.940 114.554 0.030 0.000 3.105 79 T HA 0.218 4.568 4.350 -0.000 0.000 0.257 79 T C -0.138 174.566 174.700 0.008 0.000 0.949 79 T CA -0.067 62.043 62.100 0.017 0.000 0.959 79 T CB 1.002 69.881 68.868 0.018 0.000 1.205 79 T HN 0.336 nan 8.240 nan 0.000 0.496 80 E N 0.588 120.792 120.200 0.007 0.000 2.304 80 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 80 E C -2.135 174.457 176.600 -0.014 0.000 0.898 80 E CA -0.668 55.730 56.400 -0.004 0.000 0.764 80 E CB 1.914 31.611 29.700 -0.005 0.000 1.216 80 E HN 0.031 nan 8.360 nan 0.000 0.419 81 L N 5.760 126.971 121.223 -0.019 0.000 2.313 81 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 81 L C -1.465 175.385 176.870 -0.033 0.000 1.013 81 L CA -0.333 54.488 54.840 -0.032 0.000 0.816 81 L CB 1.288 43.332 42.059 -0.026 0.000 1.236 81 L HN 0.556 nan 8.230 nan 0.000 0.419 82 I N 4.255 124.800 120.570 -0.043 0.000 2.418 82 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 82 I C -0.357 175.734 176.117 -0.045 0.000 1.008 82 I CA -0.537 60.739 61.300 -0.040 0.000 1.104 82 I CB 1.802 39.779 38.000 -0.038 0.000 1.264 82 I HN 0.571 nan 8.210 nan 0.000 0.438 83 E N 5.345 125.521 120.200 -0.040 0.000 2.266 83 E HA 0.590 4.940 4.350 -0.000 0.000 0.277 83 E C -0.834 175.740 176.600 -0.043 0.000 1.018 83 E CA -0.529 55.845 56.400 -0.043 0.000 0.840 83 E CB 2.312 31.988 29.700 -0.040 0.000 1.082 83 E HN 0.454 nan 8.360 nan 0.000 0.395 84 V N 0.063 119.950 119.914 -0.044 0.000 3.182 84 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 84 V C -0.992 175.077 176.094 -0.041 0.000 1.240 84 V CA -1.166 61.107 62.300 -0.044 0.000 1.063 84 V CB 2.199 33.994 31.823 -0.047 0.000 1.076 84 V HN 0.506 nan 8.190 nan 0.000 0.446 85 N N 0.892 119.569 118.700 -0.039 0.000 2.564 85 N HA 0.738 5.478 4.740 -0.000 0.000 0.248 85 N C 0.033 175.530 175.510 -0.021 0.000 0.986 85 N CA 1.109 54.140 53.050 -0.032 0.000 0.921 85 N CB 1.277 39.745 38.487 -0.032 0.000 1.136 85 N HN 1.610 nan 8.380 nan 0.000 0.509 89 E N 1.310 121.511 120.200 0.002 0.000 2.153 89 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 89 E C 2.002 178.569 176.600 -0.055 0.000 0.988 89 E CA 1.135 57.482 56.400 -0.087 0.000 0.811 89 E CB 0.142 29.793 29.700 -0.081 0.000 0.746 89 E HN 0.255 nan 8.360 nan 0.000 0.466 90 R N 1.447 121.931 120.500 -0.026 0.000 2.070 90 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 90 R C 2.128 178.409 176.300 -0.031 0.000 1.137 90 R CA 1.583 57.665 56.100 -0.030 0.000 0.945 90 R CB 0.063 30.349 30.300 -0.025 0.000 0.845 90 R HN -0.081 nan 8.270 nan 0.000 0.430 91 K N -0.426 119.957 120.400 -0.029 0.000 2.097 91 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 91 K C 2.001 178.554 176.600 -0.078 0.000 1.049 91 K CA 1.320 57.574 56.287 -0.054 0.000 0.933 91 K CB -0.119 32.331 32.500 -0.083 0.000 0.717 91 K HN 0.287 nan 8.250 nan 0.000 0.442 92 A N 1.619 124.388 122.820 -0.085 0.000 1.835 92 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 92 A C 1.322 178.847 177.584 -0.098 0.000 1.199 92 A CA 1.103 53.058 52.037 -0.136 0.000 0.615 92 A CB -0.308 18.586 19.000 -0.176 0.000 0.838 92 A HN 0.099 nan 8.150 nan 0.000 0.444 96 E N 1.429 121.605 120.200 -0.040 0.000 2.171 96 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 96 E C 1.317 177.885 176.600 -0.054 0.000 0.997 96 E CA 1.073 57.434 56.400 -0.065 0.000 0.810 96 E CB -0.024 29.636 29.700 -0.068 0.000 0.738 96 E HN 0.303 nan 8.360 nan 0.000 0.467 97 L N 0.287 121.480 121.223 -0.050 0.000 2.307 97 L HA 0.215 4.555 4.340 -0.000 0.000 0.211 97 L C 1.192 178.010 176.870 -0.087 0.000 1.099 97 L CA 0.688 55.496 54.840 -0.053 0.000 0.816 97 L CB -0.740 41.296 42.059 -0.038 0.000 0.952 97 L HN 0.045 nan 8.230 nan 0.000 0.455 98 A N -0.348 122.388 122.820 -0.141 0.000 2.322 98 A HA 0.252 4.572 4.320 -0.000 0.000 0.269 98 A C 0.510 177.939 177.584 -0.257 0.000 1.094 98 A CA -0.316 51.559 52.037 -0.271 0.000 0.807 98 A CB 0.381 19.048 19.000 -0.555 0.000 1.047 98 A HN 0.197 nan 8.150 nan 0.000 0.487 99 D N 0.306 120.558 120.400 -0.246 0.000 2.407 99 D HA 0.302 4.942 4.640 -0.000 0.000 0.208 99 D C 0.663 176.857 176.300 -0.176 0.000 1.083 99 D CA 1.301 55.210 54.000 -0.151 0.000 0.844 99 D CB 0.904 41.650 40.800 -0.090 0.000 0.967 99 D HN 0.754 nan 8.370 nan 0.000 0.506 100 G N -0.109 108.473 108.800 -0.363 0.000 2.559 100 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 100 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 100 G C -1.960 172.592 174.900 -0.579 0.000 1.424 100 G CA -0.805 44.136 45.100 -0.264 0.000 0.786 100 G HN -0.066 nan 8.290 nan 0.000 0.485 101 F N 0.023 119.993 119.950 0.034 0.000 2.536 101 F HA 0.607 5.134 4.527 -0.000 0.000 0.322 101 F C 0.094 175.845 175.800 -0.083 0.000 1.144 101 F CA -0.700 57.318 58.000 0.029 0.000 0.924 101 F CB 2.250 41.345 39.000 0.159 0.000 1.181 101 F HN 0.192 nan 8.300 nan 0.000 0.438 102 I N 2.312 122.835 120.570 -0.079 0.000 2.378 102 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 102 I C 0.059 175.909 176.117 -0.445 0.000 0.992 102 I CA -0.326 60.870 61.300 -0.174 0.000 1.154 102 I CB 1.858 39.751 38.000 -0.178 0.000 1.315 102 I HN 0.602 nan 8.210 nan 0.000 0.448 106 G N -0.618 107.740 108.800 -0.737 0.000 2.451 106 G HA2 0.573 4.533 3.960 -0.000 0.000 0.292 106 G HA3 0.573 4.533 3.960 -0.000 0.000 0.292 106 G C -0.433 174.319 174.900 -0.246 0.000 1.427 106 G CA 0.087 44.959 45.100 -0.381 0.000 0.792 106 G HN 0.672 nan 8.290 nan 0.000 0.498 107 G N -1.025 107.682 108.800 -0.155 0.000 2.504 107 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 107 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 107 G C 0.995 175.949 174.900 0.089 0.000 1.451 107 G CA -0.061 44.958 45.100 -0.136 0.000 1.059 107 G HN 0.368 nan 8.290 nan 0.000 0.550 108 F N 1.166 121.281 119.950 0.274 0.000 2.027 108 F HA -0.111 4.417 4.527 0.000 0.000 0.297 108 F C 3.020 178.952 175.800 0.220 0.000 1.129 108 F CA 1.532 59.706 58.000 0.290 0.000 1.195 108 F CB -1.338 37.746 39.000 0.140 0.000 0.960 108 F HN 0.403 nan 8.300 nan 0.000 0.485 109 G N -0.655 108.335 108.800 0.317 0.000 2.556 109 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 109 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 109 G C 1.666 176.657 174.900 0.152 0.000 1.156 109 G CA 1.972 47.183 45.100 0.184 0.000 0.766 109 G HN 0.402 nan 8.290 nan 0.000 0.583 110 T N 0.334 114.974 114.554 0.143 0.000 2.684 110 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 110 T C 2.113 176.944 174.700 0.219 0.000 1.036 110 T CA 1.596 63.803 62.100 0.178 0.000 1.148 110 T CB -0.422 68.497 68.868 0.085 0.000 0.863 110 T HN 0.339 nan 8.240 nan 0.000 0.436 111 Y N 1.687 122.191 120.300 0.339 0.000 2.128 111 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 111 Y C 2.734 178.816 175.900 0.305 0.000 1.154 111 Y CA 0.957 59.285 58.100 0.381 0.000 1.149 111 Y CB -0.607 38.049 38.460 0.326 0.000 0.976 111 Y HN 0.170 nan 8.280 nan 0.000 0.505 112 E N 1.101 121.497 120.200 0.326 0.000 2.048 112 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 112 E C 1.878 178.537 176.600 0.098 0.000 1.021 112 E CA 2.114 58.613 56.400 0.165 0.000 0.825 112 E CB -0.213 29.543 29.700 0.093 0.000 0.756 112 E HN 0.631 nan 8.360 nan 0.000 0.454 113 E N 0.156 120.321 120.200 -0.057 0.000 2.118 113 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 113 E C 2.152 178.599 176.600 -0.254 0.000 0.992 113 E CA 1.043 57.243 56.400 -0.335 0.000 0.804 113 E CB -0.212 28.958 29.700 -0.883 0.000 0.741 113 E HN 0.145 nan 8.360 nan 0.000 0.458 114 L N 0.272 121.512 121.223 0.029 0.000 1.961 114 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 114 L C 1.978 178.902 176.870 0.091 0.000 1.072 114 L CA 1.768 56.725 54.840 0.196 0.000 0.749 114 L CB -0.835 41.411 42.059 0.311 0.000 0.889 114 L HN 0.041 nan 8.230 nan 0.000 0.432 115 F N 0.342 120.326 119.950 0.057 0.000 2.236 115 F HA -0.224 4.302 4.527 -0.000 0.000 0.302 115 F C 2.496 178.291 175.800 -0.008 0.000 1.073 115 F CA 1.534 59.545 58.000 0.019 0.000 1.336 115 F CB -0.568 38.448 39.000 0.026 0.000 1.040 115 F HN 0.349 nan 8.300 nan 0.000 0.507 116 E N 0.570 120.860 120.200 0.150 0.000 2.017 116 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 116 E C 2.124 178.779 176.600 0.091 0.000 0.997 116 E CA 1.841 58.305 56.400 0.107 0.000 0.804 116 E CB -0.597 29.105 29.700 0.004 0.000 0.757 116 E HN 0.124 nan 8.360 nan 0.000 0.448 117 V N 1.152 121.017 119.914 -0.083 0.000 2.332 117 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 117 V C 2.585 178.619 176.094 -0.099 0.000 1.055 117 V CA 1.896 64.058 62.300 -0.229 0.000 1.038 117 V CB -0.660 30.862 31.823 -0.501 0.000 0.651 117 V HN 0.309 nan 8.190 nan 0.000 0.450 118 L N -0.696 120.477 121.223 -0.084 0.000 1.989 118 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 118 L C 2.741 179.580 176.870 -0.053 0.000 1.071 118 L CA 2.024 56.813 54.840 -0.084 0.000 0.749 118 L CB -0.823 41.118 42.059 -0.197 0.000 0.890 118 L HN 0.383 nan 8.230 nan 0.000 0.431 119 C N -1.109 118.155 119.300 -0.061 0.000 2.385 119 C HA -0.236 4.224 4.460 -0.000 0.000 0.275 119 C C 2.248 177.163 174.990 -0.125 0.000 1.207 119 C CA 0.622 59.557 59.018 -0.139 0.000 1.760 119 C CB -1.348 26.321 27.740 -0.118 0.000 2.051 119 C HN 0.658 nan 8.230 nan 0.000 0.467 120 W N 0.692 121.963 121.300 -0.049 0.000 3.180 120 W HA 0.312 4.972 4.660 -0.000 0.000 0.254 120 W C 2.236 178.765 176.519 0.017 0.000 1.318 120 W CA 0.431 57.769 57.345 -0.012 0.000 1.608 120 W CB -0.582 28.855 29.460 -0.037 0.000 1.124 120 W HN 0.328 nan 8.180 nan 0.000 0.694 121 A N -0.124 122.805 122.820 0.180 0.000 1.855 121 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 121 A C 1.619 179.300 177.584 0.163 0.000 1.191 121 A CA 1.035 53.167 52.037 0.159 0.000 0.613 121 A CB -0.517 18.557 19.000 0.124 0.000 0.829 121 A HN 0.130 nan 8.150 nan 0.000 0.442 122 Q N 0.067 119.974 119.800 0.179 0.000 2.639 122 Q HA 0.453 4.793 4.340 -0.000 0.000 0.301 122 Q C -1.111 174.939 176.000 0.084 0.000 1.029 122 Q CA 0.332 56.191 55.803 0.093 0.000 0.936 122 Q CB -0.652 28.089 28.738 0.005 0.000 1.354 122 Q HN 0.615 nan 8.270 nan 0.000 0.417 123 I N -0.652 119.991 120.570 0.123 0.000 2.533 123 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 123 I C 0.688 176.912 176.117 0.177 0.000 1.056 123 I CA -0.668 60.709 61.300 0.129 0.000 1.057 123 I CB 1.914 40.004 38.000 0.150 0.000 1.240 123 I HN 0.401 nan 8.210 nan 0.000 0.423 124 G N 5.383 114.245 108.800 0.103 0.000 2.539 124 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.256 124 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.256 124 G C 0.138 175.001 174.900 -0.061 0.000 1.233 124 G CA 0.220 45.331 45.100 0.018 0.000 0.936 124 G HN 0.631 nan 8.290 nan 0.000 0.571 125 I N 0.988 121.418 120.570 -0.233 0.000 4.154 125 I HA 0.204 4.374 4.170 -0.000 0.000 0.334 125 I C 1.928 177.959 176.117 -0.144 0.000 1.371 125 I CA -0.153 61.058 61.300 -0.148 0.000 1.110 125 I CB -0.034 37.886 38.000 -0.132 0.000 1.085 125 I HN 0.506 nan 8.210 nan 0.000 0.398 126 H N 1.966 121.062 119.070 0.043 0.000 2.274 126 H HA -0.048 4.508 4.556 -0.000 0.000 0.296 126 H C 0.315 175.630 175.328 -0.020 0.000 1.061 126 H CA 0.966 57.032 56.048 0.029 0.000 1.226 126 H CB -0.408 29.400 29.762 0.077 0.000 1.370 126 H HN 0.199 nan 8.280 nan 0.000 0.507 127 Q N 1.409 121.310 119.800 0.169 0.000 2.474 127 Q HA -0.136 4.204 4.340 -0.000 0.000 0.282 127 Q C -0.577 175.443 176.000 0.033 0.000 1.323 127 Q CA 0.634 56.480 55.803 0.072 0.000 0.820 127 Q CB -0.473 28.253 28.738 -0.020 0.000 0.914 127 Q HN 0.443 nan 8.270 nan 0.000 0.304 128 K N 2.514 123.004 120.400 0.150 0.000 2.164 128 K HA 0.577 4.897 4.320 -0.000 0.000 0.258 128 K C -2.320 174.407 176.600 0.212 0.000 0.951 128 K CA -2.183 54.209 56.287 0.176 0.000 0.844 128 K CB 0.990 33.708 32.500 0.363 0.000 1.099 128 K HN 0.122 nan 8.250 nan 0.000 0.435 129 P HA 0.165 nan 4.420 nan 0.000 0.268 129 P C -0.375 177.088 177.300 0.271 0.000 1.204 129 P CA 0.177 63.392 63.100 0.193 0.000 0.768 129 P CB 0.309 32.033 31.700 0.041 0.000 0.842 130 I N 2.740 123.486 120.570 0.293 0.000 2.697 130 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 130 I C 0.939 177.164 176.117 0.180 0.000 1.171 130 I CA -0.463 60.982 61.300 0.242 0.000 1.135 130 I CB 0.965 39.054 38.000 0.148 0.000 1.445 130 I HN 0.340 nan 8.210 nan 0.000 0.541 131 G N 5.645 114.542 108.800 0.161 0.000 2.442 131 G HA2 0.408 4.368 3.960 -0.000 0.000 0.249 131 G HA3 0.408 4.368 3.960 -0.000 0.000 0.249 131 G C -0.314 174.620 174.900 0.057 0.000 1.263 131 G CA -0.340 44.840 45.100 0.133 0.000 0.846 131 G HN 0.306 nan 8.290 nan 0.000 0.555 132 L N 3.014 124.278 121.223 0.068 0.000 2.283 132 L HA 0.154 4.494 4.340 -0.000 0.000 0.281 132 L C -0.471 176.556 176.870 0.262 0.000 1.033 132 L CA -0.837 54.022 54.840 0.032 0.000 0.848 132 L CB 1.022 43.037 42.059 -0.073 0.000 1.226 132 L HN 0.608 nan 8.230 nan 0.000 0.429 133 Y N 3.839 124.239 120.300 0.166 0.000 2.525 133 Y HA -0.034 4.515 4.550 -0.001 0.000 0.337 133 Y C 1.440 177.525 175.900 0.307 0.000 1.248 133 Y CA 0.320 58.529 58.100 0.183 0.000 1.882 133 Y CB -0.456 38.071 38.460 0.110 0.000 1.811 133 Y HN 0.554 nan 8.280 nan 0.000 0.434 134 N N 3.134 121.967 118.700 0.221 0.000 2.715 134 N HA -0.014 4.726 4.740 -0.000 0.000 0.254 134 N C -0.511 174.984 175.510 -0.025 0.000 1.306 134 N CA -0.295 52.870 53.050 0.192 0.000 0.956 134 N CB 0.047 38.650 38.487 0.193 0.000 1.296 134 N HN 0.195 nan 8.380 nan 0.000 0.512 135 V N 2.627 122.425 119.914 -0.194 0.000 2.539 135 V HA -0.162 3.958 4.120 -0.000 0.000 0.300 135 V C 1.057 177.157 176.094 0.009 0.000 1.019 135 V CA 0.583 62.760 62.300 -0.205 0.000 1.160 135 V CB -0.074 31.628 31.823 -0.203 0.000 0.901 135 V HN 0.685 nan 8.190 nan 0.000 0.481 136 N N 3.964 122.638 118.700 -0.044 0.000 2.725 136 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 136 N C 0.863 176.407 175.510 0.058 0.000 1.103 136 N CA 1.538 54.581 53.050 -0.011 0.000 0.707 136 N CB -1.120 37.330 38.487 -0.061 0.000 1.043 136 N HN 1.552 nan 8.380 nan 0.000 0.553 137 G N -0.661 108.168 108.800 0.048 0.000 2.379 137 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.297 137 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.297 137 G C 0.549 175.493 174.900 0.073 0.000 1.004 137 G CA 0.797 45.934 45.100 0.063 0.000 0.921 137 G HN 0.706 nan 8.290 nan 0.000 0.511 138 Y N 0.010 120.270 120.300 -0.066 0.000 2.114 138 Y HA 0.046 4.595 4.550 -0.000 0.000 0.284 138 Y C 2.218 178.031 175.900 -0.145 0.000 1.143 138 Y CA 2.222 60.213 58.100 -0.182 0.000 1.135 138 Y CB -0.286 37.890 38.460 -0.473 0.000 0.980 138 Y HN 0.267 nan 8.280 nan 0.000 0.499 139 F N 0.971 120.984 119.950 0.104 0.000 2.771 139 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 139 F C 2.014 177.818 175.800 0.007 0.000 1.177 139 F CA 0.361 58.398 58.000 0.063 0.000 1.450 139 F CB -0.485 38.611 39.000 0.161 0.000 1.114 139 F HN 0.125 nan 8.300 nan 0.000 0.587 140 E N 0.513 120.780 120.200 0.112 0.000 2.038 140 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 140 E C -0.803 175.803 176.600 0.010 0.000 1.000 140 E CA 0.908 57.342 56.400 0.057 0.000 0.803 140 E CB -1.958 27.757 29.700 0.025 0.000 0.750 140 E HN 0.291 nan 8.360 nan 0.000 0.448 147 K N 0.294 120.729 120.400 0.057 0.000 2.167 147 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 147 K C 1.907 178.679 176.600 0.287 0.000 1.052 147 K CA 1.646 58.011 56.287 0.130 0.000 0.956 147 K CB -0.180 32.383 32.500 0.106 0.000 0.735 147 K HN 0.497 nan 8.250 nan 0.000 0.451 148 Y N 0.271 120.607 120.300 0.059 0.000 2.314 148 Y HA 0.017 4.567 4.550 0.000 0.000 0.293 148 Y C 2.296 178.245 175.900 0.082 0.000 1.129 148 Y CA 0.524 58.659 58.100 0.059 0.000 1.201 148 Y CB -0.542 37.952 38.460 0.058 0.000 0.999 148 Y HN 0.004 nan 8.280 nan 0.000 0.541 149 S N 0.034 115.900 115.700 0.276 0.000 2.406 149 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 149 S C 2.080 176.800 174.600 0.201 0.000 1.020 149 S CA 0.896 59.251 58.200 0.259 0.000 0.965 149 S CB -0.346 62.996 63.200 0.238 0.000 0.798 149 S HN 0.371 nan 8.310 nan 0.000 0.488 150 I N 1.785 122.451 120.570 0.159 0.000 2.394 150 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 150 I C 2.221 178.380 176.117 0.069 0.000 1.136 150 I CA 1.072 62.439 61.300 0.112 0.000 1.425 150 I CB -0.337 37.722 38.000 0.098 0.000 1.079 150 I HN 0.407 nan 8.210 nan 0.000 0.425 151 Q N 0.489 120.332 119.800 0.072 0.000 2.217 151 Q HA 0.083 4.422 4.340 -0.000 0.000 0.226 151 Q C 0.605 176.585 176.000 -0.034 0.000 0.875 151 Q CA 0.204 56.013 55.803 0.011 0.000 0.974 151 Q CB 0.379 29.117 28.738 0.001 0.000 1.079 151 Q HN 0.303 nan 8.270 nan 0.000 0.463 152 E N 0.070 120.245 120.200 -0.042 0.000 2.676 152 E HA 0.150 4.500 4.350 -0.000 0.000 0.225 152 E C 0.293 176.647 176.600 -0.409 0.000 0.944 152 E CA 0.330 56.635 56.400 -0.158 0.000 1.156 152 E CB 1.368 31.054 29.700 -0.023 0.000 1.117 152 E HN 0.545 nan 8.360 nan 0.000 0.523 153 G N 1.573 110.225 108.800 -0.248 0.000 2.248 153 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 153 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 153 G C 0.159 174.879 174.900 -0.300 0.000 1.082 153 G CA 0.298 45.236 45.100 -0.271 0.000 0.863 153 G HN 0.199 nan 8.290 nan 0.000 0.495 154 F N 0.125 120.095 119.950 0.033 0.000 2.856 154 F HA 0.407 4.934 4.527 -0.000 0.000 0.338 154 F C 0.868 176.692 175.800 0.040 0.000 1.100 154 F CA -0.134 57.885 58.000 0.031 0.000 1.150 154 F CB 0.862 39.881 39.000 0.031 0.000 1.101 154 F HN 0.194 nan 8.300 nan 0.000 0.548 155 S N -0.256 115.575 115.700 0.218 0.000 2.543 155 S HA 0.315 4.785 4.470 -0.000 0.000 0.273 155 S C -0.857 173.846 174.600 0.173 0.000 1.152 155 S CA -0.929 57.382 58.200 0.184 0.000 0.910 155 S CB 1.847 65.143 63.200 0.160 0.000 1.105 155 S HN 0.063 nan 8.310 nan 0.000 0.465 156 N N 1.070 119.914 118.700 0.239 0.000 2.524 156 N HA 0.188 4.928 4.740 -0.000 0.000 0.283 156 N C 0.486 176.053 175.510 0.094 0.000 1.142 156 N CA -0.560 52.563 53.050 0.121 0.000 0.984 156 N CB 0.910 39.410 38.487 0.023 0.000 1.155 156 N HN 0.648 nan 8.380 nan 0.000 0.467 157 E N 0.339 120.553 120.200 0.024 0.000 2.516 157 E HA -0.086 4.264 4.350 -0.000 0.000 0.199 157 E C 0.899 177.473 176.600 -0.045 0.000 1.069 157 E CA 0.302 56.708 56.400 0.010 0.000 0.876 157 E CB 0.075 29.777 29.700 0.004 0.000 0.843 157 E HN 0.511 nan 8.360 nan 0.000 0.530 158 S N 0.925 116.542 115.700 -0.138 0.000 2.370 158 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 158 S C 1.652 176.108 174.600 -0.241 0.000 1.033 158 S CA 0.977 59.036 58.200 -0.235 0.000 1.011 158 S CB -0.361 62.608 63.200 -0.386 0.000 0.852 158 S HN 0.477 nan 8.310 nan 0.000 0.457 159 H N 0.364 119.427 119.070 -0.013 0.000 2.495 159 H HA 0.138 4.694 4.556 -0.000 0.000 0.287 159 H C 2.071 177.373 175.328 -0.044 0.000 1.033 159 H CA 0.776 56.808 56.048 -0.027 0.000 1.307 159 H CB -0.330 29.410 29.762 -0.036 0.000 1.401 159 H HN 0.251 nan 8.280 nan 0.000 0.555 160 L N 2.025 123.276 121.223 0.045 0.000 2.179 160 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 160 L C 1.905 178.746 176.870 -0.048 0.000 1.096 160 L CA 1.211 56.048 54.840 -0.004 0.000 0.779 160 L CB -0.173 41.888 42.059 0.004 0.000 0.922 160 L HN 0.106 nan 8.230 nan 0.000 0.443 161 K N -1.007 119.366 120.400 -0.043 0.000 2.630 161 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 161 K C 0.732 177.294 176.600 -0.062 0.000 1.024 161 K CA 0.667 56.922 56.287 -0.054 0.000 1.157 161 K CB -0.179 32.308 32.500 -0.021 0.000 0.899 161 K HN 0.392 nan 8.250 nan 0.000 0.501 162 L N 0.247 121.423 121.223 -0.078 0.000 2.878 162 L HA 0.364 4.704 4.340 -0.000 0.000 0.253 162 L C 0.601 177.402 176.870 -0.115 0.000 1.135 162 L CA -0.485 54.342 54.840 -0.021 0.000 0.943 162 L CB 0.569 42.660 42.059 0.052 0.000 1.307 162 L HN 0.296 nan 8.230 nan 0.000 0.545 163 I N 0.001 120.430 120.570 -0.235 0.000 2.440 163 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 163 I C -0.672 175.163 176.117 -0.470 0.000 0.995 163 I CA -0.227 60.951 61.300 -0.203 0.000 1.306 163 I CB 0.904 38.837 38.000 -0.111 0.000 1.407 163 I HN 0.191 nan 8.210 nan 0.000 0.501 164 H N 4.729 123.820 119.070 0.035 0.000 2.429 164 H HA 0.235 4.791 4.556 -0.000 0.000 0.231 164 H C 0.015 175.373 175.328 0.050 0.000 1.416 164 H CA -0.366 55.709 56.048 0.045 0.000 1.443 164 H CB 0.733 30.526 29.762 0.052 0.000 1.591 164 H HN 0.518 nan 8.280 nan 0.000 0.507 165 S N 1.301 117.065 115.700 0.108 0.000 2.572 165 S HA 0.391 4.861 4.470 -0.000 0.000 0.267 165 S C 0.648 175.321 174.600 0.122 0.000 1.361 165 S CA 0.663 58.930 58.200 0.112 0.000 1.009 165 S CB 0.651 63.904 63.200 0.089 0.000 0.888 165 S HN 0.628 nan 8.310 nan 0.000 0.553 166 S N 0.215 115.988 115.700 0.122 0.000 2.647 166 S HA 0.475 4.945 4.470 -0.000 0.000 0.276 166 S C -0.510 174.119 174.600 0.047 0.000 1.184 166 S CA 0.192 58.446 58.200 0.090 0.000 1.025 166 S CB 0.435 63.699 63.200 0.105 0.000 1.238 166 S HN 0.913 nan 8.310 nan 0.000 0.472 167 S N -0.239 115.456 115.700 -0.008 0.000 2.631 167 S HA 0.382 4.852 4.470 -0.000 0.000 0.248 167 S C -0.557 173.960 174.600 -0.139 0.000 0.949 167 S CA -0.268 57.824 58.200 -0.179 0.000 1.470 167 S CB 0.025 63.139 63.200 -0.142 0.000 1.248 167 S HN 0.582 nan 8.310 nan 0.000 0.662 168 R N 1.238 121.745 120.500 0.010 0.000 2.502 168 R HA 0.385 4.725 4.340 -0.000 0.000 0.300 168 R C -2.499 173.814 176.300 0.020 0.000 0.984 168 R CA -2.090 54.019 56.100 0.014 0.000 0.882 168 R CB 1.541 31.813 30.300 -0.046 0.000 1.180 168 R HN -0.001 nan 8.270 nan 0.000 0.444 169 P HA -0.292 nan 4.420 nan 0.000 0.216 169 P C 0.665 177.673 177.300 -0.487 0.000 1.167 169 P CA 1.756 64.713 63.100 -0.240 0.000 0.914 169 P CB 0.163 31.620 31.700 -0.405 0.000 0.793 170 D N 0.019 119.920 120.400 -0.833 0.000 2.127 170 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 170 D C 1.692 177.925 176.300 -0.112 0.000 1.000 170 D CA 1.713 55.389 54.000 -0.541 0.000 0.839 170 D CB -1.087 39.520 40.800 -0.322 0.000 0.955 170 D HN 0.298 nan 8.370 nan 0.000 0.446 171 E N 0.411 120.562 120.200 -0.082 0.000 2.028 171 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 171 E C 2.500 179.115 176.600 0.025 0.000 0.988 171 E CA 0.209 56.606 56.400 -0.005 0.000 0.799 171 E CB -0.186 29.515 29.700 0.003 0.000 0.755 171 E HN 0.220 nan 8.360 nan 0.000 0.447 172 L N 1.110 122.356 121.223 0.040 0.000 1.978 172 L HA -0.284 4.056 4.340 -0.000 0.000 0.218 172 L C 2.449 179.347 176.870 0.046 0.000 1.075 172 L CA 1.508 56.395 54.840 0.077 0.000 0.767 172 L CB -0.299 41.841 42.059 0.134 0.000 0.890 172 L HN 0.230 nan 8.230 nan 0.000 0.434 173 I N -0.532 120.068 120.570 0.050 0.000 2.264 173 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 173 I C 2.509 178.644 176.117 0.031 0.000 1.111 173 I CA 1.577 62.910 61.300 0.056 0.000 1.382 173 I CB -0.419 37.674 38.000 0.154 0.000 1.060 173 I HN 0.437 nan 8.210 nan 0.000 0.418 174 E N 0.908 121.138 120.200 0.049 0.000 2.110 174 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 174 E C 1.123 177.716 176.600 -0.012 0.000 0.988 174 E CA 0.708 57.128 56.400 0.033 0.000 0.804 174 E CB 0.166 29.895 29.700 0.049 0.000 0.745 174 E HN 0.526 nan 8.360 nan 0.000 0.458 178 N N 0.145 118.897 118.700 0.086 0.000 2.235 178 N HA 0.123 4.863 4.740 -0.000 0.000 0.209 178 N C -0.737 174.902 175.510 0.214 0.000 1.122 178 N CA 0.510 53.645 53.050 0.141 0.000 0.845 178 N CB 0.707 39.306 38.487 0.187 0.000 1.004 178 N HN 0.291 nan 8.380 nan 0.000 0.499 179 Y N 0.000 120.304 120.300 0.007 0.000 2.660 179 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 179 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 179 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 179 Y HN 0.000 nan 8.280 nan 0.000 0.758